Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

Citation: MEI Zheng, LI Xiao-Hong, CUI Hong-Ling, WANG Hui-Xian, ZHANG Rui-Zhou. Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound[J]. Chinese Journal of Structural Chemistry, 2016, 35(1): 16-24. doi: 10.14102/j.cnki.0254-5861.2011-0602 shu

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

1.
College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China
基金项目:
This project was supported by the National Natural Science Foundation of China (No. U1304111) (No. U1304111)

the Program for Science & Technology Innovation Talents in Universities of Henan Province (No. 14HASTIT039) (No. 14HASTIT039)

Technology (2015XTD001) (2015XTD001)

摘要: Based on the full optimized molecular geometric structure at 6-311++G** level, the density (ρ), detonation velocity (D), and detonation pressure (P) for a new furazan-based energetic macrocycle compound, hexakis[1,2,5]oxadi-azole[3,4-c:3',4'-e;3'',4''-g:3''',4'''-k:3'''',4''''-m:3''''', 4'''''-o][1,2,9,10]-tetraazacyclohexadecine, were investigated to verify its capacity as high energy density material (HEDM). The infrared spectrum was also predicted. The heat of formation (HOF) was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies (BDEs) was done and the pyrolysis mechanism of the compound was studied. The result shows that the N₃-O₁ bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.

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English

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

1.
College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China
Received Date: 09 October 2015
Fund Project:

Abstract: Based on the full optimized molecular geometric structure at 6-311++G** level, the density (ρ), detonation velocity (D), and detonation pressure (P) for a new furazan-based energetic macrocycle compound, hexakis[1,2,5]oxadi-azole[3,4-c:3',4'-e;3'',4''-g:3''',4'''-k:3'''',4''''-m:3''''', 4'''''-o][1,2,9,10]-tetraazacyclohexadecine, were investigated to verify its capacity as high energy density material (HEDM). The infrared spectrum was also predicted. The heat of formation (HOF) was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies (BDEs) was done and the pyrolysis mechanism of the compound was studied. The result shows that the N₃-O₁ bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

English

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

English

Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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